[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-2-(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 122178692
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| Compound Synonyms | CHEMBL3581231 |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-2-(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C45H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKOWEFSYOURPSF-SSZVGQTDSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.062 |
| Rotatable Bond Count | 23.0 |
| Logd | 1.38 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-2-(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 960.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.231387952941179 |
| Inchi | InChI=1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)50)7-10-33(47)63-19-31-39(53)41(55)42(56)44(65-31)68-45(21-46)43(66-35(49)12-9-24-17-29(61-5)38(52)30(18-24)62-6)40(54)32(67-45)20-64-34(48)11-8-23-15-27(59-3)37(51)28(16-23)60-4/h7-18,31-32,39-44,46,50-56H,19-21H2,1-6H3/b10-7+,11-8+,12-9+/t31-,32-,39-,40-,41+,42-,43+,44-,45+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients